Study of Electronic Structures and Transport Properties on Saturated GaN Nanowires

Abstract

Geometry structure, electronic structure and electronic transport properties of saturated hexagonal single crystalline GaN nanowires in the [001] growth direction have been investigated based on generalized gradient approximation (GGA) of density functional theory (DFT) and non-equilibrium green's function (NEGF) method. The results show, there is a contraction of the bond lengths of the saturated GaN nanowires after optimization; the nanowires have direct band gap, and band gap decreases with the increase of the cross section of nanowires; the electronic density of state and electronic transmission spectra of two-probe system have their own pulse-type sharp peaks with almost the same location of electron energy; the curves of I-V characteristics of the three saturated GaN nanowires are symmetric over the entire bias-voltage range, and they are semiconducting.